GENERAL INFO

Title: 000159023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -825.452212387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3810 0.5636 0.2152 3.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5004 -84.4459 -110.8660 8.5057 0.9325 4.8375

JOB |

Energies

Energy Value Units
SCF Done: -825.452171561 Eh
Zero-point correction 0.327115 Eh
Thermal correction to Energy 0.346344 Eh
Thermal correction to Enthalpy 0.347288 Eh
Thermal correction to Gibbs Free Energy 0.275788 Eh
Sum of electronic and zero-point Energies -825.125057 Eh
Sum of electronic and thermal Energies -825.105827 Eh
Sum of electronic and thermal Enthalpies -825.104883 Eh
Sum of electronic and thermal Free Energies -825.176384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3807 0.5542 0.2456 3.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8600 -83.4982 -111.6881 8.4884 -0.0394 0.5208

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